N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide

C22H18N8OS — CID 117090451

IUPACN-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccncc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C22H18N8OS/c1-14(31)25-15-2-4-16(5-3-15)26-20-19-21(30(13-24-19)18-8-11-32-12-18)29-22(28-20)27-17-6-9-23-10-7-17/h2-13H,1H3,(H,25,31)(H2,23,26,27,28,29)
InChIKeyJJQWUCFUZVAJMC-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.72
Rot. Bonds6

About N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide

N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide (PubChem CID 117090451) has the molecular formula C22H18N8OS and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
PubChem CID117090451
Molecular FormulaC22H18N8OS
Molecular Weight442.51 g/mol
Exact Mass442.13
IUPAC NameN-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccncc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C22H18N8OS/c1-14(31)25-15-2-4-16(5-3-15)26-20-19-21(30(13-24-19)18-8-11-32-12-18)29-22(28-20)27-17-6-9-23-10-7-17/h2-13H,1H3,(H,25,31)(H2,23,26,27,28,29)
InChIKeyJJQWUCFUZVAJMC-UHFFFAOYSA-N
XLogP4.72
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117080227
N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117091914
N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
CID 117079216
6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093760
2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117079553
1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol
CID 25024956
1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080874
2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093832
N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
CID 117080857
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
N-[4-[[2-(pyridin-4-ylamino)-7H-purin-6-yl]amino]phenyl]acetamide
CID 117091693
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide (CID 117090451) is N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccncc3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The InChIKey is JJQWUCFUZVAJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8OS/c1-14(31)25-15-2-4-16(5-3-15)26-20-19-21(30(13-24-19)18-8-11-32-12-18)29-22(28-20)27-17-6-9-23-10-7-17/h2-13H,1H3,(H,25,31)(H2,23,26,27,28,29).
What are the key properties of N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide has a molecular weight of 442.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117090451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).